periodic - Lorentz JÄNTSCHI
periodic - Lorentz JÄNTSCHI
periodic - Lorentz JÄNTSCHI
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Restricted Hartree-Fock<br />
Energy Hartrees<br />
Properties Spartan ’10<br />
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–<br />
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MolVol – Molecular volume Å3 SurfA – Surface area Å2 Ovality – Ovality dimensionless 1.234<br />
HOMO – Highest Occupied Molecular Orbital Energy eV<br />
LUMO – Lowest Unoccupied Molecular Orbital Energy eV<br />
Estimated polarizability: *10-30 m3 Lumo+Homo* eV; *:electronegativity= -HOMO + LUMO /2<br />
Lumo-Homo** eV; **: hardness= -HOMO - LUMO/2<br />
3-21G*<br />
Do the decomposition of the property by `atom type` factors!
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